4-(2,4-dinitrophenoxy)-N-phenylaniline

C18H13N3O5 — CID 9281115

IUPAC4-(2,4-dinitrophenoxy)-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c22-20(23)15-8-11-18(17(12-15)21(24)25)26-16-9-6-14(7-10-16)19-13-4-2-1-3-5-13/h1-12,19H
InChIKeyZFUMMAJUBDLMSR-UHFFFAOYSA-N
MW351.32 g/mol
LogP5.04
Rot. Bonds6

About 4-(2,4-dinitrophenoxy)-N-phenylaniline

4-(2,4-dinitrophenoxy)-N-phenylaniline (PubChem CID 9281115) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-(2,4-dinitrophenoxy)-N-phenylaniline.

Molecular Properties

Compound Name4-(2,4-dinitrophenoxy)-N-phenylaniline
PubChem CID9281115
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name4-(2,4-dinitrophenoxy)-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c22-20(23)15-8-11-18(17(12-15)21(24)25)26-16-9-6-14(7-10-16)19-13-4-2-1-3-5-13/h1-12,19H
InChIKeyZFUMMAJUBDLMSR-UHFFFAOYSA-N
XLogP5.04
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide
CID 133299347
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline
CID 126124431
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
2,4-dinitro-6-phenoxy-N-phenylbenzamide
CID 10714726
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenoxy)-N-phenylaniline?
The IUPAC name of 4-(2,4-dinitrophenoxy)-N-phenylaniline (CID 9281115) is 4-(2,4-dinitrophenoxy)-N-phenylaniline.
What is the SMILES notation for 4-(2,4-dinitrophenoxy)-N-phenylaniline?
The canonical SMILES for 4-(2,4-dinitrophenoxy)-N-phenylaniline is O=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dinitrophenoxy)-N-phenylaniline?
The InChIKey is ZFUMMAJUBDLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-20(23)15-8-11-18(17(12-15)21(24)25)26-16-9-6-14(7-10-16)19-13-4-2-1-3-5-13/h1-12,19H.
What are the key properties of 4-(2,4-dinitrophenoxy)-N-phenylaniline?
4-(2,4-dinitrophenoxy)-N-phenylaniline has a molecular weight of 351.32 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenoxy)-N-phenylaniline is sourced from PubChem (CID 9281115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).